4-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]sulfonylbenzoate

C21H13N2O6S- — CID 5078255

IUPAC4-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]sulfonylbenzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1
InChIInChI=1S/C21H14N2O6S/c24-19-17-8-7-16(30(28,29)15-5-3-14(4-6-15)21(26)27)10-18(17)20(25)23(19)12-13-2-1-9-22-11-13/h1-11H,12H2,(H,26,27)/p-1
InChIKeyVBJWCIUIMUOSNN-UHFFFAOYSA-M
MW421.41 g/mol
LogP1.07
Rot. Bonds5

About 4-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]sulfonylbenzoate

4-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]sulfonylbenzoate (PubChem CID 5078255) has the molecular formula C21H13N2O6S- and a molecular weight of 421.41 g/mol. Its IUPAC name is 4-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]sulfonylbenzoate.

Molecular Properties

Compound Name4-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]sulfonylbenzoate
PubChem CID5078255
Molecular FormulaC21H13N2O6S-
Molecular Weight421.41 g/mol
Exact Mass421.05
IUPAC Name4-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]sulfonylbenzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1
InChIInChI=1S/C21H14N2O6S/c24-19-17-8-7-16(30(28,29)15-5-3-14(4-6-15)21(26)27)10-18(17)20(25)23(19)12-13-2-1-9-22-11-13/h1-11H,12H2,(H,26,27)/p-1
InChIKeyVBJWCIUIMUOSNN-UHFFFAOYSA-M
XLogP1.07
TPSA124.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1,3-dioxo-N-phenyl-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 2993985
N-benzyl-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 1026487
N-(3-hydroxyphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 2185532
[2-(4-nitrophenyl)-2-oxoethyl] 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylate
CID 23799802
N-(furan-2-ylmethyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 2204091
N-(3-ethenylphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 2977744
[2-(3-nitrophenyl)-2-oxoethyl] 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylate
CID 23796975
4-[2-[(4-methylbenzoyl)amino]-1,3-dioxoisoindol-5-yl]sulfonylbenzoate
CID 6982340
N-(2-aminophenyl)-4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]amino]methyl]benzamide
CID 58930493
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
4-(pyridin-3-ylmethoxy)benzoate
CID 40981209
2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide
CID 146154199

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]sulfonylbenzoate?
The IUPAC name of 4-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]sulfonylbenzoate (CID 5078255) is 4-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]sulfonylbenzoate.
What is the SMILES notation for 4-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]sulfonylbenzoate?
The canonical SMILES for 4-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]sulfonylbenzoate is O=C([O-])c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1.
What is the InChIKey of 4-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]sulfonylbenzoate?
The InChIKey is VBJWCIUIMUOSNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H14N2O6S/c24-19-17-8-7-16(30(28,29)15-5-3-14(4-6-15)21(26)27)10-18(17)20(25)23(19)12-13-2-1-9-22-11-13/h1-11H,12H2,(H,26,27)/p-1.
What are the key properties of 4-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]sulfonylbenzoate?
4-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]sulfonylbenzoate has a molecular weight of 421.41 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]sulfonylbenzoate is sourced from PubChem (CID 5078255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).